2-(2-cyclohexa-1,5-dien-1-yldibenzofuran-1-yl)-4-(8,9-didehydrodibenzofuran-3-yl)-6-phenyl-1,3,5-triazine

C39H23N3O2 — CID 167008330

IUPAC2-(2-cyclohexa-1,5-dien-1-yldibenzofuran-1-yl)-4-(8,9-didehydrodibenzofuran-3-yl)-6-phenyl-1,3,5-triazine
SMILESc1ccc2oc3cc(-c4nc(-c5ccccc5)nc(-c5c(C6=CCCC=C6)ccc6oc7ccccc7c56)n4)ccc3c2c#1
InChIInChI=1S/C39H23N3O2/c1-3-11-24(12-4-1)27-21-22-33-35(30-16-8-10-18-32(30)43-33)36(27)39-41-37(25-13-5-2-6-14-25)40-38(42-39)26-19-20-29-28-15-7-9-17-31(28)44-34(29)23-26/h2-3,5-6,8-14,16-23H,1,4H2
InChIKeyNXWQCOOCAJUFST-UHFFFAOYSA-N
MW565.63 g/mol
LogP10.01
Rot. Bonds4

About 2-(2-cyclohexa-1,5-dien-1-yldibenzofuran-1-yl)-4-(8,9-didehydrodibenzofuran-3-yl)-6-phenyl-1,3,5-triazine

2-(2-cyclohexa-1,5-dien-1-yldibenzofuran-1-yl)-4-(8,9-didehydrodibenzofuran-3-yl)-6-phenyl-1,3,5-triazine (PubChem CID 167008330) has the molecular formula C39H23N3O2 and a molecular weight of 565.63 g/mol. Its IUPAC name is 2-(2-cyclohexa-1,5-dien-1-yldibenzofuran-1-yl)-4-(8,9-didehydrodibenzofuran-3-yl)-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(2-cyclohexa-1,5-dien-1-yldibenzofuran-1-yl)-4-(8,9-didehydrodibenzofuran-3-yl)-6-phenyl-1,3,5-triazine
PubChem CID167008330
Molecular FormulaC39H23N3O2
Molecular Weight565.63 g/mol
Exact Mass565.18
IUPAC Name2-(2-cyclohexa-1,5-dien-1-yldibenzofuran-1-yl)-4-(8,9-didehydrodibenzofuran-3-yl)-6-phenyl-1,3,5-triazine
SMILESc1ccc2oc3cc(-c4nc(-c5ccccc5)nc(-c5c(C6=CCCC=C6)ccc6oc7ccccc7c56)n4)ccc3c2c#1
InChIInChI=1S/C39H23N3O2/c1-3-11-24(12-4-1)27-21-22-33-35(30-16-8-10-18-32(30)43-33)36(27)39-41-37(25-13-5-2-6-14-25)40-38(42-39)26-19-20-29-28-15-7-9-17-31(28)44-34(29)23-26/h2-3,5-6,8-14,16-23H,1,4H2
InChIKeyNXWQCOOCAJUFST-UHFFFAOYSA-N
XLogP10.01
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.63
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexa-1,5-dien-1-yldibenzofuran-1-yl)-4-(8,9-didehydrodibenzofuran-3-yl)-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-(2-cyclohexa-1,5-dien-1-yldibenzofuran-1-yl)-4-(8,9-didehydrodibenzofuran-3-yl)-6-phenyl-1,3,5-triazine (CID 167008330) is 2-(2-cyclohexa-1,5-dien-1-yldibenzofuran-1-yl)-4-(8,9-didehydrodibenzofuran-3-yl)-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-(2-cyclohexa-1,5-dien-1-yldibenzofuran-1-yl)-4-(8,9-didehydrodibenzofuran-3-yl)-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-(2-cyclohexa-1,5-dien-1-yldibenzofuran-1-yl)-4-(8,9-didehydrodibenzofuran-3-yl)-6-phenyl-1,3,5-triazine is c1ccc2oc3cc(-c4nc(-c5ccccc5)nc(-c5c(C6=CCCC=C6)ccc6oc7ccccc7c56)n4)ccc3c2c#1.
What is the InChIKey of 2-(2-cyclohexa-1,5-dien-1-yldibenzofuran-1-yl)-4-(8,9-didehydrodibenzofuran-3-yl)-6-phenyl-1,3,5-triazine?
The InChIKey is NXWQCOOCAJUFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N3O2/c1-3-11-24(12-4-1)27-21-22-33-35(30-16-8-10-18-32(30)43-33)36(27)39-41-37(25-13-5-2-6-14-25)40-38(42-39)26-19-20-29-28-15-7-9-17-31(28)44-34(29)23-26/h2-3,5-6,8-14,16-23H,1,4H2.
What are the key properties of 2-(2-cyclohexa-1,5-dien-1-yldibenzofuran-1-yl)-4-(8,9-didehydrodibenzofuran-3-yl)-6-phenyl-1,3,5-triazine?
2-(2-cyclohexa-1,5-dien-1-yldibenzofuran-1-yl)-4-(8,9-didehydrodibenzofuran-3-yl)-6-phenyl-1,3,5-triazine has a molecular weight of 565.63 g/mol, XLogP of 10.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexa-1,5-dien-1-yldibenzofuran-1-yl)-4-(8,9-didehydrodibenzofuran-3-yl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 167008330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).